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CAS No.: | 76008-73-6 |
---|---|
Name: | ETHYL 5-BROMO-2-CHLOROBENZOATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H8BrClO2 |
Molecular Weight: | 263.518 |
Synonyms: | 5-Bromo-2-chlorobenzoicacid ethyl ester;Ethyl 5-bromo-2-chlorobenzoate;Benzoic acid, 5-bromo-2-chloro-, ethyl ester; |
Density: | 1.532 g/cm3 |
Melting Point: | 128-130 °C |
Boiling Point: | 291.9 °C at 760 mmHg |
Flash Point: | 130.3 °C |
Appearance: | White to light yellow crystal powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/22-22-20 |
Safety: | 45-36/37/39-37/38/46-36 |
PSA: | 26.30000 |
LogP: | 3.27920 |
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The Benzoic acid,5-bromo-2-chloro-, ethyl ester, with the CAS registry number 76008-73-6, has the systematic name of ethyl 5-bromo-2-chlorobenzoate. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Aromatic Esters; Benzoic acid; Acids & Esters; Bromine Compounds; Chlorine Compounds; C8 to C9; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C9H8BrClO2.
The characteristics of Benzoic acid,5-bromo-2-chloro-, ethyl ester are as followings: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 339.18; (6)ACD/BCF (pH 7.4): 339.18; (7)ACD/KOC (pH 5.5): 2253.64; (8)ACD/KOC (pH 7.4): 2253.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 55.24 cm3; (15)Molar Volume: 171.9 cm3; (16)Polarizability: 21.9×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.532 g/cm3; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 53.14 kJ/mol; (21)Boiling Point: 291.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0019 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(C(=O)OCC)cc(Br)cc1
(2)InChI: InChI=1/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
(3)InChIKey: AMGWDYLEMSMUIO-UHFFFAOYAH